| Compound ID | MAT-POS-576f7758-1 |
| ΔG / kcal M-1 | −7.9 ± 0.3 |
| pIC50 | 5.8 ± 0.2 |
| ΔG / kcal M-1 | −9.7 ± 0.1 |
| pIC50 | 7.1 ± 0.1 |
| IC50 / µM | 0.079 ± 0.079 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN204 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-1_2 |
|
−1.3 ± 0.3 |
|
|
|
|||
| RUN206 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-1_1 |
|
0.2 ± 0.2 |
|
|
|
|||
| RUN205 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-1_1 |
|
0.5 ± 0.2 |
|
|
|
|||
| RUN203 | MAT-POS-c7726e07-5_1 |
|
MAT-POS-576f7758-1_1 |
|
0.8 ± 0.2 |
|
|
|
|||
